1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol

C8H11F3N4O — CID 156532993

IUPAC1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol
SMILESC=Nn1c(CC(O)CC)nnc1C(F)(F)F
InChIInChI=1S/C8H11F3N4O/c1-3-5(16)4-6-13-14-7(8(9,10)11)15(6)12-2/h5,16H,2-4H2,1H3
InChIKeyIHCGKNDKSLIWKF-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.07
Rot. Bonds4

About 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol

1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol (PubChem CID 156532993) has the molecular formula C8H11F3N4O and a molecular weight of 236.20 g/mol. Its IUPAC name is 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol.

Molecular Properties

Compound Name1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol
PubChem CID156532993
Molecular FormulaC8H11F3N4O
Molecular Weight236.20 g/mol
Exact Mass236.09
IUPAC Name1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol
SMILESC=Nn1c(CC(O)CC)nnc1C(F)(F)F
InChIInChI=1S/C8H11F3N4O/c1-3-5(16)4-6-13-14-7(8(9,10)11)15(6)12-2/h5,16H,2-4H2,1H3
InChIKeyIHCGKNDKSLIWKF-UHFFFAOYSA-N
XLogP1.07
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(Trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-ol
CID 68499637
4,4,4-Trifluoro-1-(2-methyl-1,2,4-triazol-3-yl)butan-2-ol
CID 65602060
1,1,1-Trifluoro-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 65602457
1-(2-Ethyl-1,2,4-triazol-3-yl)-4,4,4-trifluorobutan-2-ol
CID 65605004
4,4,4-Trifluoro-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-ol
CID 65605005
4,4,4-Trifluoro-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ol
CID 65605204
4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-ol
CID 65605205
3-(1-Ethyl-1h-1,2,4-triazol-5-yl)-1,1,1-trifluoropropan-2-ol
CID 65606410
1,1,1-Trifluoro-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-ol
CID 65606411
1,1,1-Trifluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 65606412
1,1,1-Trifluoro-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-ol
CID 65606413
5,5,5-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-ol
CID 79952884

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol?
The IUPAC name of 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol (CID 156532993) is 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol.
What is the SMILES notation for 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol?
The canonical SMILES for 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol is C=Nn1c(CC(O)CC)nnc1C(F)(F)F.
What is the InChIKey of 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol?
The InChIKey is IHCGKNDKSLIWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O/c1-3-5(16)4-6-13-14-7(8(9,10)11)15(6)12-2/h5,16H,2-4H2,1H3.
What are the key properties of 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol?
1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol has a molecular weight of 236.20 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylideneamino)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]butan-2-ol is sourced from PubChem (CID 156532993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).